[(3S,3aR,6R,6aS)-3,6-bis(4,6-dimethoxy-1,3-benzodioxol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-yl] acetate
| Internal ID | d6c2c917-f8ea-41aa-bdd1-0be274c0f766 |
| Taxonomy | Lignans, neolignans and related compounds > Furanoid lignans |
| IUPAC Name | [(3S,3aR,6R,6aS)-3,6-bis(4,6-dimethoxy-1,3-benzodioxol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-yl] acetate |
| SMILES (Canonical) | CC(=O)OC12COC(C1COC2C3=C(C=C4C(=C3OC)OCO4)OC)C5=C(C=C6C(=C5OC)OCO6)OC |
| SMILES (Isomeric) | CC(=O)O[C@@]12CO[C@H]([C@@H]1CO[C@H]2C3=C(C=C4C(=C3OC)OCO4)OC)C5=C(C=C6C(=C5OC)OCO6)OC |
| InChI | InChI=1S/C26H28O12/c1-12(27)38-26-9-33-20(18-14(28-2)6-16-21(23(18)30-4)36-10-34-16)13(26)8-32-25(26)19-15(29-3)7-17-22(24(19)31-5)37-11-35-17/h6-7,13,20,25H,8-11H2,1-5H3/t13-,20+,25-,26-/m0/s1 |
| InChI Key | WDWKBCKXTIIDOK-AEFXNDCKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H28O12 |
| Molecular Weight | 532.50 g/mol |
| Exact Mass | 532.15807632 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of [(3S,3aR,6R,6aS)-3,6-bis(4,6-dimethoxy-1,3-benzodioxol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/3e2a2fb0-8669-11ee-badd-c9e8916365b9.jpg "2D Structure of [(3S,3aR,6R,6aS)-3,6-bis(4,6-dimethoxy-1,3-benzodioxol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.84% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.84% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.55% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.18% | 96.77% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 92.42% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.53% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.24% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.32% | 95.56% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 86.40% | 89.44% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.71% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.42% | 94.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.11% | 97.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.69% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.20% | 98.75% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.71% | 94.80% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.39% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.78% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.73% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Phryma leptostachya |
| PubChem | 102206788 |
| LOTUS | LTS0092468 |
| wikiData | Q105302732 |